4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide

C12H17BrFNO3S — CID 104919371

IUPAC4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
SMILESCC(CO)CCCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO3S/c1-9(8-16)3-2-6-15-19(17,18)12-5-4-10(13)7-11(12)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3
InChIKeyMDAYDVACEVZWRY-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.28
Rot. Bonds7

About 4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide

4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide (PubChem CID 104919371) has the molecular formula C12H17BrFNO3S and a molecular weight of 354.24 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
PubChem CID104919371
Molecular FormulaC12H17BrFNO3S
Molecular Weight354.24 g/mol
Exact Mass353.01
IUPAC Name4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
SMILESCC(CO)CCCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO3S/c1-9(8-16)3-2-6-15-19(17,18)12-5-4-10(13)7-11(12)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3
InChIKeyMDAYDVACEVZWRY-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103858962
4-bromo-2-fluoro-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 116527730
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
4-bromo-2-fluoro-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707308
4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 104919595
2-amino-4-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 106153098
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol
CID 102613092
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116528194

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide (CID 104919371) is 4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide is CC(CO)CCCNS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
The InChIKey is MDAYDVACEVZWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO3S/c1-9(8-16)3-2-6-15-19(17,18)12-5-4-10(13)7-11(12)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3.
What are the key properties of 4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide has a molecular weight of 354.24 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide is sourced from PubChem (CID 104919371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).